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NCID-ZINC01681739

 MMsINC code: MMs02315587
Type: Ionized
Formula: C7H9N2O4-
SMILES:   O=C1NC(=O)NC1(CCC(=O)[O-])C
InChI:   InChI=1/C7H10N2O4/c1-7(3-2-4(10)11)5(12)8-6(13)9-7/h2-3H2,1H3,(H,10,11)(H2,8,9,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.159 g/mol  logS: -0.80767  SlogP: -1.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262907  Sterimol/B1: 2.16539  Sterimol/B2: 2.70601  Sterimol/B3: 4.33993
  Sterimol/B4: 5.47763  Sterimol/L: 10.7795 
 
 Surface and Volume Properties
  Accessible surface: 356.527  Positive charged surface: 190.768  Negative charged surface: 165.759  Volume: 157.75
  Hydrophobic surface: 96.5028  Hydrophilic surface: 260.0242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02315586
NCID-ZINC01681739